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First-principles theoretical assessment of catalysis by confinement: NO–O(2) reactions within voids of molecular dimensions in siliceous crystalline frameworks
Density functional theory methods that include dispersive forces are used to show how voids of molecular dimensions enhance reaction rates by the mere confinement of transition states analogous to those involved in homogeneous routes and without requiring specific binding sites or structural defects...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5998737/ https://www.ncbi.nlm.nih.gov/pubmed/29855638 http://dx.doi.org/10.1039/c8cp01615a |